N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H23F3N4O3S — CID 24895535

IUPACN-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C19H23F3N4O3S/c1-25-16(13-17(24-25)19(20,21)22)18(27)23-14-7-9-15(10-8-14)30(28,29)26-11-5-3-2-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27)
InChIKeyKPHPHXORKOUJJQ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.65
Rot. Bonds4

About N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 24895535) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID24895535
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC NameN-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C19H23F3N4O3S/c1-25-16(13-17(24-25)19(20,21)22)18(27)23-14-7-9-15(10-8-14)30(28,29)26-11-5-3-2-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27)
InChIKeyKPHPHXORKOUJJQ-UHFFFAOYSA-N
XLogP3.65
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 24895535) is N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCCC2)cc1.
What is the InChIKey of N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KPHPHXORKOUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-25-16(13-17(24-25)19(20,21)22)18(27)23-14-7-9-15(10-8-14)30(28,29)26-11-5-3-2-4-6-12-26/h7-10,13H,2-6,11-12H2,1H3,(H,23,27).
What are the key properties of N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azocan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24895535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).